ChemSpider 2D Image | 5-Methyl-5-(4-methyl-3-penten-1-yl)dihydro-2(3H)-furanone | C11H18O2

5-Methyl-5-(4-methyl-3-penten-1-yl)dihydro-2(3H)-furanone

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID8117927

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-4,8-Dimethylnon-7-en-4-olide
134359-15-2 [RN]
2(3H)-Furanone, dihydro-5-methyl-5-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
4-Hydroxy-4,8-Dimethylnon-7-enoic acid γ lactone
5-Methyl-5-(4-methyl-3-penten-1-yl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Methyl-5-(4-methyl-3-penten-1-yl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Méthyl-5-(4-méthyl-3-pentén-1-yl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Methyl-5-(4-methylpent-3-en-1-yl)dihydrofuran-2(3H)-one
Dihydro-5-methyl-5-(4-methyl-3-penten-1-yl)-2(3H)-furanone
Orin Lactone
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:XW6GJC7VW8 [DBID]
XW6GJC7VW8 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 280.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 112.7±16.1 °C
Index of Refraction: 1.461
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.04
ACD/KOC (pH 5.5): 787.28
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.04
ACD/KOC (pH 7.4): 787.28
Polar Surface Area: 26 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 191.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00338  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  193.1
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-004  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -1.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7270
   Biowin6 (MITI Non-Linear Model):   0.8217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.451 Pa (0.00338 mm Hg)
  Log Koa (Koawin est  ): 4.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-006 
       Octanol/air (Koa) model:  5.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  4.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0334 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.7
      Log Koc:  2.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.504 (BCF = 31.89)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.22  hours
    Half-Life from Model Lake :        301  hours   (12.54 days)

 Removal In Wastewater Treatment:
    Total removal:               7.12  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.47  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0354          0.521        1000       
   Water     18.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.303           8.1e+003     0          
     Persistence Time: 902 hr

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